波谱学杂志 ›› 2004, Vol. 21 ›› Issue (2): 186-190.

• 研究论文 • 上一篇    下一篇

芳香族硝基化合物的核四极共振参数的HARTREE-FOCK计算

宋华付*,石光明,徐更光,王廷增   

  1. 北京理工大学 机电工程学院,北京 100081
  • 收稿日期:2003-07-06 修回日期:2003-11-24 出版日期:2004-06-05 发布日期:2004-06-05

CALCULATION OF NUCLEAR QUADRUPOLE RESONANCE'S PARAMETERS OF AROMATIC NITRO COMPOUNDS WITH HARTREE-FOCK METHOD

 SONG Hua-Fu*, SHI Guang-Ming, XU Geng-Guang, WANG Ting-Zeng   

  1. Beijing Institute of Technology, The College of Electro-mechanical Engineering, Beijing 100081, China
  • Received:2003-07-06 Revised:2003-11-24 Online:2004-06-05 Published:2004-06-05

摘要:

运用RHF近似方法,在不同高斯基组下用Gaussian98程序计算数种芳香族硝基化合物的核四极耦合常数和不对称参数. 其中,RHF/3-21G下的计算结果最合理,乘以校正系数后,核四极耦合常数计算值与实验值的相关性达到0.91.

关键词: 核四极共振, 核四极耦合常数,  Gaussian98, 芳香族硝基化合物, 相关系数

Abstract:

14N quadrupole coupling constants and asymmetry parameters of aromatic nitro-compounds were calculated with the RHF method using the Gaussian98 program. By considering a corrective coefficient, the results calculated from RHF/3-21G agreed very well with the experimental data with a correlation coefficient of 0.91.

Key words: nuclear quadrupole resonance, quadrupole coupling constant, Gaussian 98, aromatic nitro-compounds

中图分类号: